Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure |
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Authors: | YANG Xiao-Cui HAO Ai-Min YANG Jie HAN Yong-Hao PENG Gang GAO hun-Xiao ZOU Guang-Tian |
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Affiliation: | [1]Department of Physics, Baicheng Normal College, Baicheng 137000; [2]Department of Mathematics and Physics, Hebei Normal University of Science and Technology, Qinhuangdao 066004; [3]State Key Laboratory for Superhard Materials, Jilin University, Changchun 130012; [4]Department of Foundation, Aviation University of Air Force, Changchun 130022 |
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Abstract: | An investigation on the structural stabilities and electronic properties of SrX (X=S, Se and Te) under high pressure is conducted using the first-principlescalculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type (B1) structure (Fm3m) to the CsCl-type (B2) structure (Pm3m). The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties isdiscussed. The results are compared with the previous calculations and experimental data. |
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Keywords: | 71.15.Mb 61.50.Ks 78.20.-e 81.40.Tv |
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